Computational chemistry

Reviews of current trends

Jerzy Leszczynski

270 pages, parution le 06/12/2001

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Résumé

There are strong indications that, in the 21st century, computational chemistry will be a prime research tool not only for the basic sciences but also for the life and materials sciences. Recent developments in nanotechnology allow us to detect a layer of single atoms. Researchers are able not only to image but also to manipulate molecules and atoms. It does not take much imagination to realize that before performing such a task on a real system it is much easier and faster to study models on computers. That is the aim of this volume — it provides up-to-date reviews which cover representative areas of computational chemistry.

In Chapter 1, Y Ishikawa and M J Vilkas provide a review of multireference Moller–Plesset (MR–MP) perturbation theory. Fifteen years ago Roberto Car of Princeton University and Michele Parrinello of Max Planck Institute introduced a method that revolutionized electronic structure calculations for molecules, liquids and solids. Ursula Rothlisberger, a former member of Parrinello's group, reviews the formation of the method in its most common implementations in Chapter 2. In the third chapter, Isaac B Bersuker describes the general theory of the combined quantum mechanics–molecular mechanics (QM/MM) approach. In Chapter 4, Marcel Allavena and David White present a review of applications of computational chemistry to proton transfer, the primary process for acid-base chemistry on zeolites. Chapter 5 is a review by S Roszak and J Leszczynski of recent data on the clusters formed from the charged ion and weakly interacting ligands. The last chapter, contributed by Carlos R Handy, is devoted to recent developments in the incorporation of continuous wavelet transform analysis into quantum operator theory.

Contents

Relativistic Multireference Møller–Plesset Perturbation Theory (Y Ishikawa & M J Vilkas)
15 Years of Car–Parrinello Simulations in Physics, Chemistry and Biology (U Rothlisberger)
Methods of Combined Quantum/Classical (QM/MM) Modeling for Large Organometallic and Metallobiochemical Systems (I B Bersuker)
A Review of Ab Initio Calculations on Proton Transfer in Zeolites (M Allavena & D White)
Ionic Clusters with Weakly Interacting Components–Magic Numbers Rationalized by the Shell Structure (S Roszak & J Leszczynski)
Turning Point Quantization and Scalet–Wavelet Analysis (C R Handy)

Caractéristiques techniques

	PAPIER
Éditeur(s)	World Scientific
Auteur(s)	Jerzy Leszczynski
Parution	06/12/2001
Nb. de pages	270
Format	16 x 22,4
Couverture	Relié
Poids	517g
Intérieur	Noir et Blanc
EAN13	9789810246600